CID 502618

Schembl6801767

Structural Information

Molecular Formula
C12H14O4S
SMILES
CC1=C(C(=O)C(=C(C1=O)C)SCCC(=O)O)C
InChI
InChI=1S/C12H14O4S/c1-6-7(2)11(16)12(8(3)10(6)15)17-5-4-9(13)14/h4-5H2,1-3H3,(H,13,14)
InChIKey
XCUBPAHMWSOZGI-UHFFFAOYSA-N
Compound name
3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

254.06128 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.06856 151.5
[M+Na]+ 277.05050 160.7
[M-H]- 253.05400 154.6
[M+NH4]+ 272.09510 169.2
[M+K]+ 293.02444 157.2
[M+H-H2O]+ 237.05854 146.3
[M+HCOO]- 299.05948 167.1
[M+CH3COO]- 313.07513 194.5
[M+Na-2H]- 275.03595 149.6
[M]+ 254.06073 156.4
[M]- 254.06183 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.